xrd_simulator: 3D X-ray diffraction simulation software supporting 3D polycrystalline microstructure morphology descriptions

Abstract

An open source Python package named xrd_simulator, capable of simulating geometrical interactions between a monochromatic X-ray beam and a polycrystalline microstructure, is described and demonstrated. The software can simulate arbitrary intragranular lattice variations of single crystals embedded within a multiphase 3D aggregate by making use of a tetrahedral mesh representation where each element holds an independent lattice. By approximating the X-ray beam as an arbitrary convex polyhedral region in space and letting the sample be moved continuously through arbitrary rigid motions, data from standard and non-standard measurement sequences can be simulated. This implementation is made possible through analytical solutions to a modified, time-dependent version of the Laue equations. The software, which primarily targets three-dimensional X-ray diffraction microscopy (high-energy X-ray diffraction microscopy) type experiments, enables the numerical exploration of which sample quantities can and cannot be reconstructed for a given acquisition scheme. Similarly, xrd_simulator targets investigations of different measurement sequences in relation to optimizing both experimental run times and sampling.

xrdPlanner: exploring area detector geometries for powder diffraction and total scattering experiments

“…Other tools capable of more sophisticated simulations are available, e.g. pyFAI (Kieffer et al, 2020), Dans_Diffraction (Porter & Prestipino, 2023), xrd_simulator (Henningsson & Hall, 2023) and XMAS (Tamura, 2014); however, some coding is required to take full advantage of these tools.…”

"Ultima Ratio": Simulating wide-range X-ray scattering and diffraction

“…This could include polycrystalline and amorphous particle grains as well as better truncation at the particle edges, the scipy "ndimage" library might be a good starting point for such constructions, for example using biased erosion on the particle edge to improve its boundary [https://docs.scipy.org/doc/scipy/tutorial/ndimage.html]. Alternatively, other packages such as PoreSpy [24] or XRD_simulator [25] be exploited to generate such realistic structures, which could be elaborated by filling in the different phases with a crystalline electron density map. Additionally, the surrounding matrix could be set to a more realistic density such as that of water with local density fluctuations (which we can find through the isothermal compressibility).…”